(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C31H32F3N3O5 — CID 10121065

IUPAC(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H32F3N3O5/c32-31(33,34)24-7-4-8-25(17-24)36-30(42)37(26-15-13-22(14-16-26)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)28(39)35-18-27(38)29(40)41/h4,7-17,21,27,38H,1-3,5-6,18-19H2,(H,35,39)(H,36,42)(H,40,41)/t27-/m1/s1
InChIKeyNIXKVHQOLZELKY-HHHXNRCGSA-N
MW583.61 g/mol
LogP6.17
Rot. Bonds9

About (2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10121065) has the molecular formula C31H32F3N3O5 and a molecular weight of 583.61 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10121065
Molecular FormulaC31H32F3N3O5
Molecular Weight583.61 g/mol
Exact Mass583.23
IUPAC Name(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H32F3N3O5/c32-31(33,34)24-7-4-8-25(17-24)36-30(42)37(26-15-13-22(14-16-26)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)28(39)35-18-27(38)29(40)41/h4,7-17,21,27,38H,1-3,5-6,18-19H2,(H,35,39)(H,36,42)(H,40,41)/t27-/m1/s1
InChIKeyNIXKVHQOLZELKY-HHHXNRCGSA-N
XLogP6.17
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-[[4-[[4-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162541288
(2R)-3-[[4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10372218
(2R)-3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10282059
(2R)-3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67765625
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;methane
CID 158814604
(2R)-3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144347
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584839
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062563
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526604
(2R)-3-[[4-[[N-[[3-(1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062534
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526685
3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526609

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10121065) is (2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is NIXKVHQOLZELKY-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H32F3N3O5/c32-31(33,34)24-7-4-8-25(17-24)36-30(42)37(26-15-13-22(14-16-26)21-5-2-1-3-6-21)19-20-9-11-23(12-10-20)28(39)35-18-27(38)29(40)41/h4,7-17,21,27,38H,1-3,5-6,18-19H2,(H,35,39)(H,36,42)(H,40,41)/t27-/m1/s1.
What are the key properties of (2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 583.61 g/mol, XLogP of 6.17, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[4-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10121065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).